2-(azepan-2-yl)cycloheptane-1,3-dione

C13H21NO2 — CID 107430820

IUPAC2-(azepan-2-yl)cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1C1CCCCCN1
InChIInChI=1S/C13H21NO2/c15-11-7-3-4-8-12(16)13(11)10-6-2-1-5-9-14-10/h10,13-14H,1-9H2
InChIKeyIPSANGJWKHFEBV-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.85
Rot. Bonds1

About 2-(azepan-2-yl)cycloheptane-1,3-dione

2-(azepan-2-yl)cycloheptane-1,3-dione (PubChem CID 107430820) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(azepan-2-yl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-(azepan-2-yl)cycloheptane-1,3-dione
PubChem CID107430820
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(azepan-2-yl)cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1C1CCCCCN1
InChIInChI=1S/C13H21NO2/c15-11-7-3-4-8-12(16)13(11)10-6-2-1-5-9-14-10/h10,13-14H,1-9H2
InChIKeyIPSANGJWKHFEBV-UHFFFAOYSA-N
XLogP1.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-pyrrolidin-2-ylcyclohexane-1,3-dione
CID 107430772
5-methyl-2-piperidin-2-ylcyclohexane-1,3-dione
CID 130595743
(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
CID 70494313
(2R)-2-[(2S)-pyrrolidin-2-yl]cyclopentan-1-one
CID 97048991
(3S,6S)-3,6-bis[(2R)-piperidin-2-yl]piperazine-2,5-dione
CID 102319648
4-piperidin-2-ylcyclohexan-1-one
CID 83262290
9-(azocan-2-yl)spiro[4.5]decan-8-one
CID 114239639
2-pyrrolidin-2-ylpiperidine
CID 14810994
(2S)-2-cyclohexylpiperidine
CID 7016471
2-cyclodecylazecane
CID 126739440
(2S)-2-[(3S)-morpholin-3-yl]cyclohexan-1-one
CID 96581630
4-methyl-2-piperidin-2-ylcyclohexan-1-one
CID 79539174

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)cycloheptane-1,3-dione?
The IUPAC name of 2-(azepan-2-yl)cycloheptane-1,3-dione (CID 107430820) is 2-(azepan-2-yl)cycloheptane-1,3-dione.
What is the SMILES notation for 2-(azepan-2-yl)cycloheptane-1,3-dione?
The canonical SMILES for 2-(azepan-2-yl)cycloheptane-1,3-dione is O=C1CCCCC(=O)C1C1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)cycloheptane-1,3-dione?
The InChIKey is IPSANGJWKHFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c15-11-7-3-4-8-12(16)13(11)10-6-2-1-5-9-14-10/h10,13-14H,1-9H2.
What are the key properties of 2-(azepan-2-yl)cycloheptane-1,3-dione?
2-(azepan-2-yl)cycloheptane-1,3-dione has a molecular weight of 223.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)cycloheptane-1,3-dione is sourced from PubChem (CID 107430820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).